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Ba3Tm(CoO4)2

Alexandria ALEX

Alex-ID: agm010997150 · Space group: Amm2 (#38)

Basic Information

Formula
Ba3Tm(CoO4)2
Alex-ID
agm010997150
Elements
4
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
210.00
ų
Cell a
7.2213
Å
Cell b
7.2213
Å
Cell c
5.6449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tm(CoO4)2
Ba
3.00 · 21.4%
Tm
1.00 · 7.1%
Co
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-2.4708
eV/atom
Corrected total energy
-98.7445
eV
Raw total energy
-89.3782
eV

Electronic Structure

Indirect band gap
0.3688
eV
Direct band gap
0.6140
eV
DOS at Fermi level
-0.1276
Total magnetisation
7.0021
μB

Additional Information

Prototype ID

AB2C3D8_7_spg8

Decomposition

Ba2CoO4 Ba6Tm2Co4O15 Co3O4 Tm2O3

Computed at

2024-06-24 11:30:47.607652

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010997150).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010997150
data_agm010997150
_cell_length_a     7.22131
_cell_length_b     7.22131
_cell_length_c     5.64490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.48710
_cell_volume       210.00340
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.14455 0.85545 0.00000 1.00000
  Ba2 Ba 0.64367 0.35633 0.50000 1.00000
  Ba3 Ba 0.35202 0.64798 0.50000 1.00000
  Tm1 Tm 0.88182 0.11818 0.00000 1.00000
  Co1 Co 0.99495 0.00505 0.50000 1.00000
  Co2 Co 0.47385 0.52615 0.00000 1.00000
  O1 O 0.85488 0.14512 0.50000 1.00000
  O2 O 0.33669 0.66331 0.00000 1.00000
  O3 O 0.72227 0.27773 0.00000 1.00000
  O4 O 0.13616 0.86384 0.50000 1.00000
  O5 O 0.73776 0.75827 0.22694 1.00000
  O6 O 0.24173 0.26224 0.77306 1.00000
  O7 O 0.73776 0.75827 0.77306 1.00000
  O8 O 0.24173 0.26224 0.22694 1.00000
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